4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide

C20H18N4O4 — CID 136919400

IUPAC4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
SMILESCc1ccc(C)n1-c1ccc(C(=O)N/N=C\c2cc([N+](=O)[O-])ccc2O)cc1
InChIInChI=1S/C20H18N4O4/c1-13-3-4-14(2)23(13)17-7-5-15(6-8-17)20(26)22-21-12-16-11-18(24(27)28)9-10-19(16)25/h3-12,25H,1-2H3,(H,22,26)/b21-12-
InChIKeyDVIYVFZJNJTMLW-MTJSOVHGSA-N
MW378.39 g/mol
LogP3.47
Rot. Bonds5

About 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide

4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide (PubChem CID 136919400) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
PubChem CID136919400
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Name4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
SMILESCc1ccc(C)n1-c1ccc(C(=O)N/N=C\c2cc([N+](=O)[O-])ccc2O)cc1
InChIInChI=1S/C20H18N4O4/c1-13-3-4-14(2)23(13)17-7-5-15(6-8-17)20(26)22-21-12-16-11-18(24(27)28)9-10-19(16)25/h3-12,25H,1-2H3,(H,22,26)/b21-12-
InChIKeyDVIYVFZJNJTMLW-MTJSOVHGSA-N
XLogP3.47
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-acetamido-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 136662978
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 136782182
2-hydroxy-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-5-nitrobenzamide
CID 3358963
4-acetamido-N-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide
CID 3568974
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(pentanoylamino)benzamide
CID 135678488
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-methyl-3H-benzimidazole-5-carboxamide
CID 3916277
N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-3,5-dinitrobenzamide
CID 135443110
N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide
CID 137076615
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-methoxybenzamide
CID 135716312
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-4-methylbenzamide
CID 5417751
4-(2-amino-2-oxoethoxy)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 3828860
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(3-methylbutoxy)benzamide
CID 4927415

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide (CID 136919400) is 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide is Cc1ccc(C)n1-c1ccc(C(=O)N/N=C\c2cc([N+](=O)[O-])ccc2O)cc1.
What is the InChIKey of 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide?
The InChIKey is DVIYVFZJNJTMLW-MTJSOVHGSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-13-3-4-14(2)23(13)17-7-5-15(6-8-17)20(26)22-21-12-16-11-18(24(27)28)9-10-19(16)25/h3-12,25H,1-2H3,(H,22,26)/b21-12-.
What are the key properties of 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide?
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide has a molecular weight of 378.39 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 136919400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).